GENERAL INFO

Title: dodine_CONF1002_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402573
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H29N3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -677.381601379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0972 -1.7125 -2.2203 4.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4262 -104.2010 -109.7491 0.8178 16.3052 -2.1943

JOB |

Energies

Energy Value Units
SCF Done: -677.381601379 Eh
Zero-point correction 0.415430 Eh
Thermal correction to Energy 0.435806 Eh
Thermal correction to Enthalpy 0.436750 Eh
Thermal correction to Gibbs Free Energy 0.363656 Eh
Sum of electronic and zero-point Energies -676.966171 Eh
Sum of electronic and thermal Energies -676.945796 Eh
Sum of electronic and thermal Enthalpies -676.944852 Eh
Sum of electronic and thermal Free Energies -677.017946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0972 -1.7125 -2.2203 4.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4262 -104.2010 -109.7491 0.8178 16.3052 -2.1943

JOB |

Energies

Energy Value Units
SCF Done: -677.381601379 Eh

Energy Value Units
HF -677.3816014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0972 -1.7125 -2.2203 4.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4262 -104.2010 -109.7491 0.8178 16.3052 -2.1943

JOB |

Energies

Energy Value Units
SCF Done: -677.381601379 Eh

Energy Value Units
HF -677.3816014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0972 -1.7125 -2.2203 4.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4262 -104.2010 -109.7491 0.8178 16.3052 -2.1943

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -677.422771792 Eh

Energy Value Units
HF -677.4227718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1040 -1.6532 -2.1085 4.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6721 -103.9608 -109.4611 0.6125 15.6907 -2.1073

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